3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;1H-indole-3-carboxylic acid

C23H22N4O4 — CID 160754978

IUPAC3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;1H-indole-3-carboxylic acid
SMILESNCc1ccc2c(c1)CN(c1c(N)c(=O)c1=O)CC2.O=C(O)c1c[nH]c2ccccc12
InChIInChI=1S/C14H15N3O2.C9H7NO2/c15-6-8-1-2-9-3-4-17(7-10(9)5-8)12-11(16)13(18)14(12)19;11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-2,5H,3-4,6-7,15-16H2;1-5,10H,(H,11,12)
InChIKeyRXHQILWOUZUGAR-UHFFFAOYSA-N
MW418.45 g/mol
LogP1.75
Rot. Bonds3

About 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;1H-indole-3-carboxylic acid

3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;1H-indole-3-carboxylic acid (PubChem CID 160754978) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;1H-indole-3-carboxylic acid
PubChem CID160754978
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;1H-indole-3-carboxylic acid
SMILESNCc1ccc2c(c1)CN(c1c(N)c(=O)c1=O)CC2.O=C(O)c1c[nH]c2ccccc12
InChIInChI=1S/C14H15N3O2.C9H7NO2/c15-6-8-1-2-9-3-4-17(7-10(9)5-8)12-11(16)13(18)14(12)19;11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-2,5H,3-4,6-7,15-16H2;1-5,10H,(H,11,12)
InChIKeyRXHQILWOUZUGAR-UHFFFAOYSA-N
XLogP1.75
TPSA142.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1H-indole-2-carboxamide
CID 59802969
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid
CID 161324934
3-amino-4-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)cyclobut-3-ene-1,2-dione;ethane
CID 143273134
N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1,2-benzoxazole-3-carboxamide
CID 59803001
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride
CID 161474370
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 159035512
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride
CID 159325497
5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 91515051
N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-3-methylcyclohexane-1-carboxamide
CID 145471713
4-[[[7-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid
CID 90890778
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;6-ethoxycarbonyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride
CID 158289286
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 1H-indole-3-carboxylate
CID 7518736

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;1H-indole-3-carboxylic acid?
The IUPAC name of 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;1H-indole-3-carboxylic acid (CID 160754978) is 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;1H-indole-3-carboxylic acid.
What is the SMILES notation for 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;1H-indole-3-carboxylic acid?
The canonical SMILES for 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;1H-indole-3-carboxylic acid is NCc1ccc2c(c1)CN(c1c(N)c(=O)c1=O)CC2.O=C(O)c1c[nH]c2ccccc12.
What is the InChIKey of 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;1H-indole-3-carboxylic acid?
The InChIKey is RXHQILWOUZUGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2.C9H7NO2/c15-6-8-1-2-9-3-4-17(7-10(9)5-8)12-11(16)13(18)14(12)19;11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-2,5H,3-4,6-7,15-16H2;1-5,10H,(H,11,12).
What are the key properties of 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;1H-indole-3-carboxylic acid?
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;1H-indole-3-carboxylic acid has a molecular weight of 418.45 g/mol, XLogP of 1.75, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;1H-indole-3-carboxylic acid is sourced from PubChem (CID 160754978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).